2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C18H21N7O — CID 156887539

IUPAC2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)[C@@H](C)CN1
InChIInChI=1S/C18H21N7O/c1-11-10-25(12(2)6-19-11)18-20-9-16(23-24-18)15-4-3-13(5-17(15)26)14-7-21-22-8-14/h3-5,7-9,11-12,19,26H,6,10H2,1-2H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyVGEBKTJPOBQNLV-NEPJUHHUSA-N
MW351.41 g/mol
LogP1.82
Rot. Bonds3

About 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 156887539) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID156887539
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)[C@@H](C)CN1
InChIInChI=1S/C18H21N7O/c1-11-10-25(12(2)6-19-11)18-20-9-16(23-24-18)15-4-3-13(5-17(15)26)14-7-21-22-8-14/h3-5,7-9,11-12,19,26H,6,10H2,1-2H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyVGEBKTJPOBQNLV-NEPJUHHUSA-N
XLogP1.82
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525
2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887515
2-[3-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536703
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536597
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536626
5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887633
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol;tetrahydrochloride
CID 155682781
2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536622

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 156887539) is 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is C[C@@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)[C@@H](C)CN1.
What is the InChIKey of 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is VGEBKTJPOBQNLV-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H21N7O/c1-11-10-25(12(2)6-19-11)18-20-9-16(23-24-18)15-4-3-13(5-17(15)26)14-7-21-22-8-14/h3-5,7-9,11-12,19,26H,6,10H2,1-2H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 351.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).